金属及相应纳米晶的空位形成能的计算

simplified but valid model for vacancy formation energies of elemental metals and corresponding nanoparticles is established. The predicted results on vacancy formation energies of the formulae for 57 A1~A4 and sc elemental crystals are in agreement with most corresponding experimental values, semi-empirical results and first-principle calculations found in literatures. The predictions of size dependent vacancy formation energies of nanoparticles are discussed as well.